N,N-dimethyl-2-{[3-(4-methyl-1,3-thiazol-5-yl)propanamido]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase ID: 363140
• Molecular Formular: C17H24N6O2S
• Molecular Mass: 376.47646
• Monoisotopic Mass: 376.16814504
• SMILES: c12n(nc(c1)CNC(=O)CCc1c(ncs1)C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(CCc1scnc1C)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C17H24N6O2S/c1-12-15(26-11-19-12)4-5-16(24)18-9-13-8-14-10-22(17(25)21(2)3)6-7-23(14)20-13/h8,11H,4-7,9-10H2,1-3H3,(H,18,24)
• InChIKey: INQDCTGFCMHFPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-{[3-(4-methyl-1,3-thiazol-5-yl)propanamido]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC Traditional name: N,N-dimethyl-2-{[3-(4-methyl-1,3-thiazol-5-yl)propanamido]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• Synonyms: N,N-dimethyl-2-({[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]amino}methyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.001175
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3410834
• LogD (pH = 7.4): -0.34072703
• Log P: -0.34072247
• Molar Refractivity: 110.6098 cm^3
• Polarizability: 37.581894 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.95
• LOG S: -2.44
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 5